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PTY: XPD Pattern
Database of Zeolite Structures
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PTY
Framework
PST-30
from observed XRD pattern
PST-30 calcined
XPD
Calculated pattern
PST-30
Measured pattern
PST-30, calcined
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PTY
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PTY
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PTY
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Powder Pattern
Framework Type
PTY
Powder Diffraction Pattern for PST-30
Input Parameters
Wavelength:
As specified
CrA1 (2.28970 Å)
CrA2 (2.29361 Å)
Cr (2.29090 Å)
FeA1 (1.93604 Å)
FeA2 (1.93998 Å)
Fe (1.93730 Å)
CuA1 (1.54056 Å)
CuA2 (1.54439 Å)
Cu (1.54180 Å)
MoA1 (0.70930 Å)
MoA2 (0.71359 Å)
Mo (0.71070 Å)
AgA1 (0.55941 Å)
AgA2 (0.56380 Å)
Ag (0.56080 Å)
or
Å
keV
2θ range:
° -
°
Step size:
°2θ
Polarization factor:
Background:
Reference peak is
highest peak in 2θ range
peak closest to
°2θ
reflection (
hkl
)
scaled to
Intensity axis:
-
Peak shape
Pseudo-Voigt: (1-
n
)Gaussian +
n
Lorentzian
FWHM = sqrt (U + V tan θ + W tan
2
θ)
Mixing parameter (
n
):
%
Peak range:
FWHM
Peak width:
set UVW at:
U =
V =
W =
Calculate UVW such that
FWHM =
at
°2θ
FWHM =
at
°2θ
FWHM =
at
°2θ
Select Output
List hkl and intensity
List powder pattern
plot powder pattern
Crystal Data
Space Group:
P-1
(#
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)
Cell parameters:
a
=
7.1348 Å
b
=
9.1207Å
c
=
9.1051 Å
α =
84.28°
β =
83.35°
γ =
87.83 °
Chemical Formula
|
H
0.8
(H
2
O)
4.2
|
[
Al
0.8
Si
9.2
O
20
]
-
PTY
Refinement:
X-ray Rietveld refinement, R
5
2
=0.053, R
wp
=0.073, R
exp
= 0.0374
Reference:
Jo, D. and Hong, S.B.
Angew. Chem. Int. Ed.
,
58
, 13845-13848 (2019)
Atomic Coordinates:
Atom
Form Factor
x
y
z
PP
B(iso)
Si1
Si
0.6502
0.3462
0.1505
1
1.81
Si2
Si
0.2394
0.3913
0.0903
1
1.81
Si3
Si
0.0388
0.8254
0.0153
1
1.81
Si4
Si
0.0467
0.6211
0.3026
1
1.81
Si5
Si
0.2894
0.5522
0.5513
1
1.81
O1
O
0.7101
0.3438
0.3157
1
2.62
O2
O
0.7072
0.5021
0.059
1
2.62
O3
O
0.758
0.2137
0.0692
1
2.62
O4
O
0.1138
0.4831
0.2098
1
2.62
O5
O
0.1217
0.2551
0.0542
1
2.62
O6
O
0.0338
0.7674
0.1895
1
2.62
O7
O
0.1593
0.4115
0.6087
1
2.62
O8
O
0.197
0.6432
0.4158
1
2.62
O9
O
0.4272
0.3285
0.1584
1
2.62
O10
O
0
0
0
1
2.62
O11
O
0.5
0.5
0.5
1
2.62
Ow1
O
0.4763
0.9257
0.2286
0.572
6.3
Ow2
O
0.0894
0.0481
0.4235
0.416
6.3
Ow3
O
0.3467
0.001
0.5332
0.554
6.3
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IZA-SC
)